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131605-66-8 molecular structure
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3-chloro-N-(3-chloro-4-fluorophenyl)propanamide

ChemBase ID: 60519
Molecular Formular: C9H8Cl2FNO
Molecular Mass: 236.0703232
Monoisotopic Mass: 234.99669746
SMILES and InChIs

SMILES:
C(=O)(Nc1cc(c(cc1)F)Cl)CCCl
Canonical SMILES:
ClCCC(=O)Nc1ccc(c(c1)Cl)F
InChI:
InChI=1S/C9H8Cl2FNO/c10-4-3-9(14)13-6-1-2-8(12)7(11)5-6/h1-2,5H,3-4H2,(H,13,14)
InChIKey:
VJQJGNHCAHOAMD-UHFFFAOYSA-N

Cite this record

CBID:60519 http://www.chembase.cn/molecule-60519.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-N-(3-chloro-4-fluorophenyl)propanamide
IUPAC Traditional name
3-chloro-N-(3-chloro-4-fluorophenyl)propanamide
Synonyms
3-Chloro-N-(3-chloro-4-fluorophenyl)propanamide
CAS Number
131605-66-8
MDL Number
MFCD01213651
PubChem SID
162026260
PubChem CID
4581787

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4581787 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.079178  H Acceptors
H Donor LogD (pH = 5.5) 2.7320592 
LogD (pH = 7.4) 2.7320592  Log P 2.7320592 
Molar Refractivity 55.3948 cm3 Polarizability 20.597658 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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